Compound Detail
CHEMBL335944
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CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)C1CN3CCC1CC3)C2
Basic Information
| ChEMBL ID | CHEMBL335944 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YRLWZMGUEMTKLT-HMGZHWBNSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
539.8
MW (Da)
3.95
ALogP
4
HBA
1
HBD
69.7
PSA (Ų)
0.62
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL3996 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
| Vasopressin V1 receptor CHEMBL2095221 | IC50 | 6.28 | 6.28 | 530.0 | 1 |
| Vasopressin V2 receptor CHEMBL3766 | IC50 | 5.26 | 5.26 | 5500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | IC50 | = | 29.0 | nM | 7.54 | Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in ... | 8258821 |
| Vasopressin V1 receptor | IC50 | = | 530.0 | nM | 6.28 | Inhibition of radioligand [3H]AVP binding to the vasopressin V1 receptor in rat ... | 8258821 |
| Vasopressin V2 receptor | IC50 | = | 5500.0 | nM | 5.26 | Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat... | 8258821 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8258821 | 10.1021/jm00077a002 | Oxytocin receptor | 1 |
| 8258821 | 10.1021/jm00077a002 | Vasopressin V1 receptor | 1 |
| 8258821 | 10.1021/jm00077a002 | Vasopressin V2 receptor | 1 |
Data from ChEMBL 36 via Core Engine